3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide

C22H15Br2NO5S — CID 59106080

IUPAC3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide
SMILESCc1oc2cc(S(=O)(=O)Nc3ccccc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C22H15Br2NO5S/c1-12-20(21(26)13-9-17(23)22(27)18(24)10-13)16-8-7-15(11-19(16)30-12)31(28,29)25-14-5-3-2-4-6-14/h2-11,25,27H,1H3
InChIKeyOREYXRDCBGJOET-UHFFFAOYSA-N
MW565.24 g/mol
LogP6.00
Rot. Bonds5

About 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide

3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide (PubChem CID 59106080) has the molecular formula C22H15Br2NO5S and a molecular weight of 565.24 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide
PubChem CID59106080
Molecular FormulaC22H15Br2NO5S
Molecular Weight565.24 g/mol
Exact Mass562.90
IUPAC Name3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide
SMILESCc1oc2cc(S(=O)(=O)Nc3ccccc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C22H15Br2NO5S/c1-12-20(21(26)13-9-17(23)22(27)18(24)10-13)16-8-7-15(11-19(16)30-12)31(28,29)25-14-5-3-2-4-6-14/h2-11,25,27H,1H3
InChIKeyOREYXRDCBGJOET-UHFFFAOYSA-N
XLogP6.00
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.24
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide
CID 59106077
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-propylsulfonylphenyl)-1-benzofuran-6-sulfonamide
CID 10218960
N-(cyclopropylmethyl)-3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonamide
CID 170394311
3-bromo-4-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 2210829
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)benzenesulfonamide;ethane
CID 159173553
7-bromo-5-[(4-ethylphenyl)sulfonylamino]-2-methyl-N-phenyl-1-benzofuran-3-carboxamide
CID 25037370
3-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580790
4-(phenylsulfamoyl)-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
CID 18386315
4-(phenylsulfamoyl)benzoate
CID 6997297
(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
N-[3-(benzenesulfonamido)phenyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 60514662
ethyl 5-(benzenesulfonamido)-7-bromo-2-methyl-1-benzofuran-3-carboxylate
CID 1364614

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide?
The IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide (CID 59106080) is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide is Cc1oc2cc(S(=O)(=O)Nc3ccccc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide?
The InChIKey is OREYXRDCBGJOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2NO5S/c1-12-20(21(26)13-9-17(23)22(27)18(24)10-13)16-8-7-15(11-19(16)30-12)31(28,29)25-14-5-3-2-4-6-14/h2-11,25,27H,1H3.
What are the key properties of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide?
3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide has a molecular weight of 565.24 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-phenyl-1-benzofuran-6-sulfonamide is sourced from PubChem (CID 59106080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).